MMsINC Database Search


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MMsINC code: MMs02125516

Type: Ionized
Formula: C₁₇H₁₈NO₃+

SMILES:

Oc1c2-c3cc(O)cc4CC[NH+](C(Cc2ccc1O)c34)C

InChI:

InChI=1/C17H17NO3/c1-18-5-4-10-6-11(19)8-12-15(10)13(18)7-9-2-3-14(20)17(21)16(9)12/h2-3,6,8,13,19-21H,4-5,7H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7807 kcal/mol

Physical Properties
Molecular Weight: 284.335 g/mol	logS: -2.94021	SlogP: 1.23384	Reactive groups: 0

Topological Properties
Globularity: 0.0549936	Sterimol/B1: 2.11769	Sterimol/B2: 2.9617	Sterimol/B3: 3.46053
Sterimol/B4: 9.22123	Sterimol/L: 13.1089

Surface and Volume Properties
Accessible surface: 478.96	Positive charged surface: 341.19	Negative charged surface: 129.111	Volume: 271.875
Hydrophobic surface: 322.231	Hydrophilic surface: 156.729

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02125515
LOPAC-ZINC01561184